[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

C19H20ClNO4S — CID 11908270

IUPAC[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-4-26(24)16-8-6-5-7-14(16)19(23)25-11-17(22)21-18-13(3)9-12(2)10-15(18)20/h5-10H,4,11H2,1-3H3,(H,21,22)/t26-/m0/s1
InChIKeyVPBUTLNSQPQFMP-SANMLTNESA-N
MW393.89 g/mol
LogP3.88
Rot. Bonds6

About [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (PubChem CID 11908270) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.

Molecular Properties

Compound Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
PubChem CID11908270
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
SMILESCC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1Cl
InChIInChI=1S/C19H20ClNO4S/c1-4-26(24)16-8-6-5-7-14(16)19(23)25-11-17(22)21-18-13(3)9-12(2)10-15(18)20/h5-10H,4,11H2,1-3H3,(H,21,22)/t26-/m0/s1
InChIKeyVPBUTLNSQPQFMP-SANMLTNESA-N
XLogP3.88
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11916249
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801501
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27066501
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7723024
[2-(3-chloroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916172
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786024
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 7468120
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate
CID 11916295
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 18194187
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The IUPAC name of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate (CID 11908270) is [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate.
What is the SMILES notation for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The canonical SMILES for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is CC[S@](=O)c1ccccc1C(=O)OCC(=O)Nc1c(C)cc(C)cc1Cl.
What is the InChIKey of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
The InChIKey is VPBUTLNSQPQFMP-SANMLTNESA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-4-26(24)16-8-6-5-7-14(16)19(23)25-11-17(22)21-18-13(3)9-12(2)10-15(18)20/h5-10H,4,11H2,1-3H3,(H,21,22)/t26-/m0/s1.
What are the key properties of [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate?
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate has a molecular weight of 393.89 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-[(S)-ethylsulfinyl]benzoate is sourced from PubChem (CID 11908270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).